
 CHEMBL3287810

 48 50  0  0  0  0  0  0  0  0999 V2000
    1.4822   -0.7047   -2.4369 C   0  0  0  0  0
    1.6029   -0.1384   -1.1367 O   0  0  0  0  0
    2.6986    0.6491   -0.8839 C   0  0  0  0  0
    2.7675    1.2240    0.4057 C   0  0  0  0  0
    3.9079    1.9772    0.7526 C   0  0  0  0  0
    4.9184    2.2377   -0.1797 C   0  0  0  0  0
    4.8180    1.6667   -1.4492 C   0  0  0  0  0
    3.7267    0.8769   -1.8021 C   0  0  0  0  0
    6.0838    2.9344    0.1287 N   0  0  0  0  0
    6.1630    4.2030    0.4446 C   0  0  0  0  0
    5.0561    5.2084    0.5522 C   0  0  0  0  0
    3.9709    5.2126   -0.3267 C   0  0  0  0  0
    2.9831    6.1991   -0.2284 C   0  0  0  0  0
    3.0817    7.2004    0.7366 C   0  0  0  0  0
    4.1666    7.2193    1.6054 C   0  0  0  0  0
    5.1461    6.2267    1.5164 C   0  0  0  0  0
    7.4485    4.6141    0.6739 N   0  0  0  0  0
    1.6722    0.9208    1.4118 C   0  0  0  0  0
    1.3208    2.1930    2.6685 S   0  0  0  0  0
    0.8299    3.5926    1.6114 C   0  0  0  0  0
   -0.3686    3.3333    0.6981 C   0  0  0  0  0
   -1.1045    4.6726    0.5813 C   0  0  0  0  0
   -0.3665    5.6521    1.4845 C   0  0  0  0  0
    0.3869    4.7755    2.4699 C   0  0  0  0  0
    2.3022   -1.4005   -2.6439 H   0  0  0  0  0
    1.4211    0.0767   -3.2016 H   0  0  0  0  0
    0.5490   -1.2735   -2.4671 H   0  0  0  0  0
    4.0282    2.3693    1.7593 H   0  0  0  0  0
    5.6254    1.8261   -2.1627 H   0  0  0  0  0
    3.7223    0.4398   -2.7950 H   0  0  0  0  0
    3.8786    4.4644   -1.1079 H   0  0  0  0  0
    2.1310    6.1779   -0.9037 H   0  0  0  0  0
    2.3106    7.9643    0.8110 H   0  0  0  0  0
    4.2518    8.0035    2.3524 H   0  0  0  0  0
    5.9733    6.2623    2.2205 H   0  0  0  0  0
    8.0921    3.8358    0.7796 H   0  0  0  0  0
    7.6275    5.3898    1.3007 H   0  0  0  0  0
    1.9487    0.0028    1.9419 H   0  0  0  0  0
    0.7211    0.7210    0.9086 H   0  0  0  0  0
    1.6905    3.8951    1.0096 H   0  0  0  0  0
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   -0.0462    2.9787   -0.2864 H   0  0  0  0  0
   -1.1301    5.0328   -0.4525 H   0  0  0  0  0
   -2.1423    4.5573    0.9135 H   0  0  0  0  0
    0.3321    6.2445    0.8875 H   0  0  0  0  0
   -1.0437    6.3517    1.9835 H   0  0  0  0  0
    1.2326    5.3041    2.9217 H   0  0  0  0  0
   -0.2936    4.4639    3.2724 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
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  3  8  1  0  0  0
  4  5  1  0  0  0
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  5  6  2  0  0  0
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  8 30  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3287810

>  <PubChem CID>
86302643

>  <Formula>
C20H24N2OS

>  <Molecular Weight>
340.485000

>  <IUPAC Name>
N'-[3-(cyclopentylsulfanylmethyl)-4-methoxyphenyl]benzenecarboximidamide

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
COC1=C(C=C(C=C1)N=C(C2=CC=CC=C2)N)CSC3CCCC3

>  <Isomeric SMILES>
COC1=C(C=C(C=C1)N=C(C2=CC=CC=C2)N)CSC3CCCC3

>  <InChI Std. ID>
InChI=1S/C20H24N2OS/c1-23-19-12-11-17(22-20(21)15-7-3-2-4-8-15)13-16(19)14-24-18-9-5-6-10-18/h2-4,7-8,11-13,18H,5-6,9-10,14H2,1H3,(H2,21,22)

>  <InChI Key>
LLZBQBVJQFUAEA-UHFFFAOYSA-N

